Mrv2104 09302323552D          

 13 13  0  0  0  0            999 V2000
    8.6418   -6.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -5.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -6.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -5.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   -8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523   -8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418   -4.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562   -7.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -9.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001014

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)(O)C1CCC(CO)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C10H20O3/c1-10(2,13)8-4-3-7(6-11)5-9(8)12/h7-9,11-13H,3-6H2,1-2H3

> <INCHI_KEY>
WZABJPOZADRUAU-UHFFFAOYNA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0076198139026265755

> <JCHEM_AVERAGE_POLARIZABILITY>
21.463426666501267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)cyclohexan-1-ol

> <JCHEM_LOGP>
-0.12400969766666721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.145653907181767

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.554956913197328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5944796754760633

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
51.034299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$